methyl 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 382946
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H18N4O4/c1-25-14(22)10-13-16(23)20-8-9-21(13)17(24)12-5-3-2-4-11(12)15-18-6-7-19-15/h2-7,13H,8-10H2,1H3,(H,18,19)(H,20,23)
• InChIKey: HXIZJWBOSZCOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate
• Synonyms: methyl {1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5918223
• LogD (pH = 7.4): -0.045345943
• Log P: -0.026423326
• Molar Refractivity: 99.1191 cm^3
• Polarizability: 34.431313 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.24
• LOG S: -1.09
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5